4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate

C12H14N2O3 — CID 19354458

IUPAC4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
SMILESCC(=O)C1C(=O)N(c2ccccc2)N=C1C.O
InChIInChI=1S/C12H12N2O2.H2O/c1-8-11(9(2)15)12(16)14(13-8)10-6-4-3-5-7-10;/h3-7,11H,1-2H3;1H2
InChIKeyHLQVTAADBOJHLX-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.79
Rot. Bonds2

About 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate

4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate (PubChem CID 19354458) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate.

Molecular Properties

Compound Name4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
PubChem CID19354458
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
SMILESCC(=O)C1C(=O)N(c2ccccc2)N=C1C.O
InChIInChI=1S/C12H12N2O2.H2O/c1-8-11(9(2)15)12(16)14(13-8)10-6-4-3-5-7-10;/h3-7,11H,1-2H3;1H2
InChIKeyHLQVTAADBOJHLX-UHFFFAOYSA-N
XLogP0.79
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate?
The IUPAC name of 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate (CID 19354458) is 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate.
What is the SMILES notation for 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate?
The canonical SMILES for 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate is CC(=O)C1C(=O)N(c2ccccc2)N=C1C.O.
What is the InChIKey of 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate?
The InChIKey is HLQVTAADBOJHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.H2O/c1-8-11(9(2)15)12(16)14(13-8)10-6-4-3-5-7-10;/h3-7,11H,1-2H3;1H2.
What are the key properties of 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate?
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate has a molecular weight of 234.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate is sourced from PubChem (CID 19354458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).